ID: ALA4472582

Max Phase: Preclinical

Molecular Formula: C14H18N4O2S

Molecular Weight: 306.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCC(Oc2ccnc3sc(C(N)=O)c(N)c23)CC1

Standard InChI:  InChI=1S/C14H18N4O2S/c1-18-6-3-8(4-7-18)20-9-2-5-17-14-10(9)11(15)12(21-14)13(16)19/h2,5,8H,3-4,6-7,15H2,1H3,(H2,16,19)

Standard InChI Key:  WWJSDWDCEWGPEL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 306.39

Molecular Weight (Monoisotopic): 306.1150

AlogP: 1.45

#Rotatable Bonds: 3

Polar Surface Area: 94.47

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.62

CX LogP: 0.67

CX LogD: -0.57

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -1.08

References

1. Saito K, Shinozuka T, Nakao A, Kiho T, Kunikata T, Shiiki T, Nagai Y, Naito S..  (2019)  Synthesis and structure-activity relationship of 4-alkoxy-thieno[2,3-b]pyridine derivatives as potent alkaline phosphatase enhancers for osteoporosis treatment.,  29  (14): [PMID:31101474] [10.1016/j.bmcl.2019.05.014]

Source

Source(1):

• Scientific Literature